[(2S)-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl] acetate
PubChem CID: 163187371
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| Topological Polar Surface Area | 104.0 |
|---|---|
| Hydrogen Bond Donor Count | 3.0 |
| Heavy Atom Count | 33.0 |
| Isotope Atom Count | 0.0 |
| Molecular Complexity | 796.0 |
| Database Name | cmaup_ingredients;pubchem |
| Defined Atom Stereocenter Count | 1.0 |
| Iupac Name | [(2S)-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Nih Violation | False |
| Prediction Hob | 0.0 |
| Xlogp | 6.3 |
| Is Pains | False |
| Molecular Formula | C27H32O6 |
| Prediction Swissadme | 0.0 |
| Inchi Key | BPWWFDMOVMUTSS-GPLAWQGUSA-N |
| Fcsp3 | 0.4074074074074074 |
| Rotatable Bond Count | 7.0 |
| Compound Name | [(2S)-9-[(2E)-3,7-dimethylocta-2,6-dienyl]-5,7,10-trihydroxy-2-methyl-4-oxo-1,3-dihydroanthracen-2-yl] acetate |
| Prediction Hob Swissadme | 0.0 |
| Exact Mass | 452.22 |
| Formal Charge | 0.0 |
| Brenk Violation | True |
| Monoisotopic Mass | 452.22 |
| Hydrogen Bond Acceptor Count | 6.0 |
| Molecular Weight | 452.5 |
| Covalent Unit Count | 1.0 |
| Total Atom Stereocenter Count | 1.0 |
| Total Bond Stereocenter Count | 1.0 |
| Esol | -6.395933824242427 |
| Inchi | InChI=1S/C27H32O6/c1-15(2)7-6-8-16(3)9-10-19-20-11-18(29)12-22(30)24(20)26(32)25-21(19)13-27(5,14-23(25)31)33-17(4)28/h7,9,11-12,29-30,32H,6,8,10,13-14H2,1-5H3/b16-9+/t27-/m0/s1 |
| Smiles | CC(=CCC/C(=C/CC1=C2C=C(C=C(C2=C(C3=C1C[C@](CC3=O)(C)OC(=O)C)O)O)O)/C)C |
| Defined Bond Stereocenter Count | 1.0 |
- 1. Outgoing r'ship
FOUND_INto/from Ajuga Ciliata (Plant) Rel Props:Source_db:cmaup_ingredients - 2. Outgoing r'ship
FOUND_INto/from Psorospermum Febrifugum (Plant) Rel Props:Source_db:cmaup_ingredients